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MMsINC code: MMs00623518

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(C(=O)CC)c1ccc(cc1)C(=O)Nc1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C18H17NO6/c1-2-17(22)25-15-7-3-12(4-8-15)18(23)19-13-5-9-14(10-6-13)24-11-16(20)21/h3-10H,2,11H2,1H3,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4314 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.95638	SlogP: 2.7177	Reactive groups: 0

Topological Properties
Globularity: 0.0174659	Sterimol/B1: 2.1125	Sterimol/B2: 2.89479	Sterimol/B3: 4.44227
Sterimol/B4: 4.69465	Sterimol/L: 22.6616

Surface and Volume Properties
Accessible surface: 623.881	Positive charged surface: 364.992	Negative charged surface: 258.889	Volume: 314
Hydrophobic surface: 417.956	Hydrophilic surface: 205.925

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00623519
CHEMBRIDGE-ZINC00462628